Host properties
Host chemical formula NbS2
Calculation supercell 331
Host spacegroup symbol 187
Host energy [eV] -195.322
Structural properties
Impurity species Pb
Impurity type adsorbate
Depth parameter 2.596
Extension factor 0.988
Defect setup position ads0
Electronic properties
Magnetic moment -1
Total energy [eV] -199.203
Formation energy [eV] -0.326
Dopant chemical potential [eV] -3.555
Total energy convergence [eV] 0.237
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 10.033 0.000 0.000 Yes
2 -5.017 8.689 0.000 Yes
3 0.000 0.000 18.124 No
Lengths [Å] 10.033 10.033 18.124
Angles [°] 90.000 90.000 120.000
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